(5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H25N3O3S2 — CID 6068829

About (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6068829) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 6068829
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1
• InChI: InChI=1S/C26H25N3O3S2/c1-2-31-21-12-10-18(11-13-21)24-19(16-29(27-24)20-7-4-3-5-8-20)15-23-25(30)28(26(33)34-23)17-22-9-6-14-32-22/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17H2,1H3/b23-15-
• InChIKey: IXKRBOYNPCJUSL-HAHDFKILSA-N
• XLogP: 5.32
• TPSA: 56.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6068829) is (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC3CCCO3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is IXKRBOYNPCJUSL-HAHDFKILSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-2-31-21-12-10-18(11-13-21)24-19(16-29(27-24)20-7-4-3-5-8-20)15-23-25(30)28(26(33)34-23)17-22-9-6-14-32-22/h3-5,7-8,10-13,15-16,22H,2,6,9,14,17H2,1H3/b23-15-.

What are the key properties of (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 491.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6068829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).